2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide

C18H18BrClN2OS — CID 12006248

IUPAC2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21(18-20-10-11-23-18)12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H
InChIKeyXIHLLJYGCUNLHD-UHFFFAOYSA-N
MW425.78 g/mol
LogP4.71
Rot. Bonds5

About 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide

2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide (PubChem CID 12006248) has the molecular formula C18H18BrClN2OS and a molecular weight of 425.78 g/mol. Its IUPAC name is 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide
PubChem CID12006248
Molecular FormulaC18H18BrClN2OS
Molecular Weight425.78 g/mol
Exact Mass424.00
IUPAC Name2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide
SMILESBr.O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21(18-20-10-11-23-18)12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H
InChIKeyXIHLLJYGCUNLHD-UHFFFAOYSA-N
XLogP4.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzamide, 4-chloro-N-(4,5-dihydro-2-thiazolyl)-
CID 924611
(E)-2-(2-(benzylimino)thiazolidin-3-yl)-1-(4-chlorophenyl)ethanone hydrobromide
CID 12005515
2-[Benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone;hydrobromide
CID 12006290
4-chloro-N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 71528575
2-{2-[(E)-Benzylimino]-thiazolidin-3-yl}-1-phenyl-ethanone
CID 12005521
1-(3,4-Dichlorophenyl)-2-[2-(phenylmethyl)imino-3-thiazolidinyl]ethanone;hydrobromide
CID 4656759
(E)-2-(2-(benzylimino)thiazolidin-3-yl)-1-(3,4-dichlorophenyl)ethanone hydrobromide
CID 12005901
2-(Benzyl(4,5-dihydrothiazol-2-yl)amino)-1-(p-tolyl)ethanone hydrobromide
CID 12006283
2-(N-benzyl-N-4,5-dihydro-1,3-thiazol-2-ylamino)-1-(p-tolyl)-1-ethanone
CID 2308998
(E)-1-[5-(4-chlorophenyl)-3-methyl-7-[(E)-styryl]-5H-thiazolo[3,2-a]pyrimidin-6-yl]-3-phenyl-prop-2-en-1-one
CID 70690701
Meitonii
CID 133935
1-(4-Chlorophenyl)-2-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)ethanone
CID 2302408

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide (CID 12006248) is 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide is Br.O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide?
The InChIKey is XIHLLJYGCUNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS.BrH/c19-16-8-6-15(7-9-16)17(22)13-21(18-20-10-11-23-18)12-14-4-2-1-3-5-14;/h1-9H,10-13H2;1H.
What are the key properties of 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide?
2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide has a molecular weight of 425.78 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone;hydrobromide is sourced from PubChem (CID 12006248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).